[Wien] lapwso_mpi error

[Md. Fhokrul Islam]

Hi Prof Blaha,


    I have now tried MPI version of spin-orbit calculation for few different systems.

For smallest system, like a GaAs unit cell, I don't have any problem. But for large

systems containing more than 100 atoms, job crashes at LAPWSO at 1st cycle.

The error message is similar in all cases:

 LAPW0 END
 LAPW1 END
 LAPW1 END
forrtl: severe (24): end-of-file during read, unit 9, file /lunarc/nobackup/users/eishfh/WIEN2k/test/Sb2Te3/test/./test.vectordn_1
Image              PC                Routine            Line        Source
lapwso_mpi         00000000004634E3  Unknown               Unknown  Unknown
lapwso_mpi         000000000047F3C4  Unknown               Unknown  Unknown
lapwso_mpi         000000000042BA1F  kptin_                     56  kptin.F
lapwso_mpi         0000000000431566  MAIN__                    523  lapwso.F
lapwso_mpi         000000000040B3EE  Unknown               Unknown  Unknown
libc.so.6          00002B4D5A25CB15  Unknown               Unknown  Unknown
lapwso_mpi         000000000040B2E9  Unknown               Unknown  Unknown


The size of the vector files after LAPW1:

-rw-r--r-- 1 eishfh kalmar 7429247822 Nov 14 19:02 test.vectordn_1
-rw-r--r-- 1 eishfh kalmar      10800 Nov 14 19:03 test.vectorsodn_1
-rw-r--r-- 1 eishfh kalmar      10800 Nov 14 19:03 test.vectorsoup_1
-rw-r--r-- 1 eishfh kalmar 7661483838 Nov 14 18:21 test.vectorup_1

Are the sizes for both up and down vector files supposed to be the same? Is there
any way I can check if these unformatted files are corrupted/incomplete?

Since MPI version works for small system, I am not sure what could be the problem?
The system where I am running the job or in MPI version of LAPWSO? I think disk
space is not an issue, otherwise I would get an error related to that.

I would appreciate if you could suggest me something.

Thanks,
Fhokrul




________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Friday, November 11, 2016 7:12 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapwso_mpi error

> I have repeated the calculation as you suggested. I have used current
 > work directory as SCRATCH but I got the same error. I don't see
 > anything wrong with lapw1.

You have to send us detailed error messages.

It cannot be true that your SCRATCH is the working directory, when an
error points to  /local/slurmtmp.287632/3Mn.vectordn_1

What is your error now ?

Do you see this missing file:
/local/slurmtmp.287632/3Mn.vectordn_1

When doing    ll *vector*
in the "correct" directory, what length do these files have ?

PS: There was a bugreport for non-square processor grids (20=4*5) and
RLOs. Did you fix that ?
Eventually try 16 cores only.

Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:
>> /local/slurmtmp.287632/3Mn.vectordn_1

--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WIEN 2k<http://www.wien2k.at/>
www.wien2k.at
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential ...



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